ChemSpider 2D Image | [1-(2-Chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]{4-[2-(4-chlorophenoxy)ethyl]-1-piperazinyl}methanone | C25H28Cl2N4O2

[1-(2-Chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]{4-[2-(4-chlorophenoxy)ethyl]-1-piperazinyl}methanone

  • Molecular FormulaC25H28Cl2N4O2
  • Average mass487.421 Da
  • Monoisotopic mass486.158936 Da
  • ChemSpider ID10921759

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

[1-(2-Chlorbenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]{4-[2-(4-chlorphenoxy)ethyl]-1-piperazinyl}methanon [German] [ACD/IUPAC Name]
[1-(2-Chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]{4-[2-(4-chlorophenoxy)ethyl]-1-piperazinyl}methanone [ACD/IUPAC Name]
[1-(2-Chlorobenzyl)-3,5-diméthyl-1H-pyrazol-4-yl]{4-[2-(4-chlorophénoxy)éthyl]-1-pipérazinyl}méthanone [French] [ACD/IUPAC Name]
Methanone, [4-[2-(4-chlorophenoxy)ethyl]-1-piperazinyl][1-[(2-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazol-4-yl]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 666.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.0±3.0 kJ/mol
Flash Point: 356.8±31.5 °C
Index of Refraction: 1.624
Molar Refractivity: 133.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 667.22
ACD/KOC (pH 5.5): 3042.56
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1260.94
ACD/KOC (pH 7.4): 5749.97
Polar Surface Area: 51 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 46.9±7.0 dyne/cm
Molar Volume: 378.3±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-013  (Modified Grain method)
    Subcooled liquid VP: 1.11E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.07567
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2009 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.839E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -15.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3968
   Biowin2 (Non-Linear Model)     :   0.0167
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1920  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6713  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2179
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3756
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.48E-008 Pa (1.11E-010 mm Hg)
  Log Koa (Koawin est  ): 19.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  203 
       Octanol/air (Koa) model:  2.41E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.3535 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.660 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.555E+005
      Log Koc:  5.658 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.958 (BCF = 906.8)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.233E+013  hours   (3.847E+012 days)
    Half-Life from Model Lake : 1.007E+015  hours   (4.197E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.97e-007       1.32         1000       
   Water     3.28            4.32e+003    1000       
   Soil      87.7            8.64e+003    1000       
   Sediment  9.03            3.89e+004    0          
     Persistence Time: 8.94e+003 hr

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